methyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate

C22H22N2O5 — CID 7094818

IUPACmethyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1cccc(-c2cc3ccccc3oc2=O)c1)C(C)C
InChIInChI=1S/C22H22N2O5/c1-13(2)19(21(26)28-3)24-22(27)23-16-9-6-8-14(11-16)17-12-15-7-4-5-10-18(15)29-20(17)25/h4-13,19H,1-3H3,(H2,23,24,27)/t19-/m0/s1
InChIKeyWPMBVKBEIVOHOL-IBGZPJMESA-N
MW394.43 g/mol
LogP3.78
Rot. Bonds5

About methyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate

methyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate (PubChem CID 7094818) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate
PubChem CID7094818
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Namemethyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1cccc(-c2cc3ccccc3oc2=O)c1)C(C)C
InChIInChI=1S/C22H22N2O5/c1-13(2)19(21(26)28-3)24-22(27)23-16-9-6-8-14(11-16)17-12-15-7-4-5-10-18(15)29-20(17)25/h4-13,19H,1-3H3,(H2,23,24,27)/t19-/m0/s1
InChIKeyWPMBVKBEIVOHOL-IBGZPJMESA-N
XLogP3.78
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-oxochromen-3-yl)phenyl]acetamide
CID 17102592
3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid
CID 4839243
(2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
CID 7094528
2-(2,4-dimethylphenoxy)-N-[3-(2-oxochromen-3-yl)phenyl]acetamide
CID 1221790
methyl (2S)-2-[4-(2-oxochromen-3-yl)phenoxy]propanoate
CID 42155073
3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid
CID 4838410
(2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid
CID 7095122
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128
(E)-3-(4-methoxyphenyl)-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide
CID 2198684
methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
CID 110210068
4-heptoxy-N-[3-(2-oxochromen-3-yl)phenyl]benzamide
CID 3126595
3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17109805

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate (CID 7094818) is methyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate is COC(=O)[C@@H](NC(=O)Nc1cccc(-c2cc3ccccc3oc2=O)c1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate?
The InChIKey is WPMBVKBEIVOHOL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N2O5/c1-13(2)19(21(26)28-3)24-22(27)23-16-9-6-8-14(11-16)17-12-15-7-4-5-10-18(15)29-20(17)25/h4-13,19H,1-3H3,(H2,23,24,27)/t19-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate?
methyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate has a molecular weight of 394.43 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate is sourced from PubChem (CID 7094818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).